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NaCl.cif
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NaCl.cif
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#------------------------------------------------------------------------------
#$Date: 2014-07-11 14:35:18 +0000 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000041
_chemical_name_systematic 'Sodium chloride'
_chemical_formula_structural 'Na Cl'
_chemical_formula_sum 'Cl Na'
_publ_section_title
;
Accuracy of an automatic diffractometer. measurement of the sodium
chloride structure factors
;
loop_
_publ_author_name
'Abrahams, S C'
'Bernstein, J L'
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_coden_ASTM ACCRA9
_journal_volume 18
_journal_year 1965
_journal_page_first 926
_journal_page_last 932
_cell_length_a 5.62
_cell_length_b 5.62
_cell_length_c 5.62
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 177.5
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'y,z,x'
'z,x,y'
'x,z,y'
'y,x,z'
'z,y,x'
'x,-y,-z'
'y,-z,-x'
'z,-x,-y'
'x,-z,-y'
'y,-x,-z'
'z,-y,-x'
'-x,y,-z'
'-y,z,-x'
'-z,x,-y'
'-x,z,-y'
'-y,x,-z'
'-z,y,-x'
'-x,-y,z'
'-y,-z,x'
'-z,-x,y'
'-x,-z,y'
'-y,-x,z'
'-z,-y,x'
'-x,-y,-z'
'-y,-z,-x'
'-z,-x,-y'
'-x,-z,-y'
'-y,-x,-z'
'-z,-y,-x'
'-x,y,z'
'-y,z,x'
'-z,x,y'
'-x,z,y'
'-y,x,z'
'-z,y,x'
'x,-y,z'
'y,-z,x'
'z,-x,y'
'x,-z,y'
'y,-x,z'
'z,-y,x'
'x,y,-z'
'y,z,-x'
'z,x,-y'
'x,z,-y'
'y,x,-z'
'z,y,-x'
'x,1/2+y,1/2+z'
'1/2+x,y,1/2+z'
'1/2+x,1/2+y,z'
'y,1/2+z,1/2+x'
'1/2+y,z,1/2+x'
'1/2+y,1/2+z,x'
'z,1/2+x,1/2+y'
'1/2+z,x,1/2+y'
'1/2+z,1/2+x,y'
'x,1/2+z,1/2+y'
'1/2+x,z,1/2+y'
'1/2+x,1/2+z,y'
'y,1/2+x,1/2+z'
'1/2+y,x,1/2+z'
'1/2+y,1/2+x,z'
'z,1/2+y,1/2+x'
'1/2+z,y,1/2+x'
'1/2+z,1/2+y,x'
'x,1/2-y,1/2-z'
'1/2+x,-y,1/2-z'
'1/2+x,1/2-y,-z'
'y,1/2-z,1/2-x'
'1/2+y,-z,1/2-x'
'1/2+y,1/2-z,-x'
'z,1/2-x,1/2-y'
'1/2+z,-x,1/2-y'
'1/2+z,1/2-x,-y'
'x,1/2-z,1/2-y'
'1/2+x,-z,1/2-y'
'1/2+x,1/2-z,-y'
'y,1/2-x,1/2-z'
'1/2+y,-x,1/2-z'
'1/2+y,1/2-x,-z'
'z,1/2-y,1/2-x'
'1/2+z,-y,1/2-x'
'1/2+z,1/2-y,-x'
'-x,1/2+y,1/2-z'
'1/2-x,y,1/2-z'
'1/2-x,1/2+y,-z'
'-y,1/2+z,1/2-x'
'1/2-y,z,1/2-x'
'1/2-y,1/2+z,-x'
'-z,1/2+x,1/2-y'
'1/2-z,x,1/2-y'
'1/2-z,1/2+x,-y'
'-x,1/2+z,1/2-y'
'1/2-x,z,1/2-y'
'1/2-x,1/2+z,-y'
'-y,1/2+x,1/2-z'
'1/2-y,x,1/2-z'
'1/2-y,1/2+x,-z'
'-z,1/2+y,1/2-x'
'1/2-z,y,1/2-x'
'1/2-z,1/2+y,-x'
'-x,1/2-y,1/2+z'
'1/2-x,-y,1/2+z'
'1/2-x,1/2-y,z'
'-y,1/2-z,1/2+x'
'1/2-y,-z,1/2+x'
'1/2-y,1/2-z,x'
'-z,1/2-x,1/2+y'
'1/2-z,-x,1/2+y'
'1/2-z,1/2-x,y'
'-x,1/2-z,1/2+y'
'1/2-x,-z,1/2+y'
'1/2-x,1/2-z,y'
'-y,1/2-x,1/2+z'
'1/2-y,-x,1/2+z'
'1/2-y,1/2-x,z'
'-z,1/2-y,1/2+x'
'1/2-z,-y,1/2+x'
'1/2-z,1/2-y,x'
'-x,1/2-y,1/2-z'
'1/2-x,-y,1/2-z'
'1/2-x,1/2-y,-z'
'-y,1/2-z,1/2-x'
'1/2-y,-z,1/2-x'
'1/2-y,1/2-z,-x'
'-z,1/2-x,1/2-y'
'1/2-z,-x,1/2-y'
'1/2-z,1/2-x,-y'
'-x,1/2-z,1/2-y'
'1/2-x,-z,1/2-y'
'1/2-x,1/2-z,-y'
'-y,1/2-x,1/2-z'
'1/2-y,-x,1/2-z'
'1/2-y,1/2-x,-z'
'-z,1/2-y,1/2-x'
'1/2-z,-y,1/2-x'
'1/2-z,1/2-y,-x'
'-x,1/2+y,1/2+z'
'1/2-x,y,1/2+z'
'1/2-x,1/2+y,z'
'-y,1/2+z,1/2+x'
'1/2-y,z,1/2+x'
'1/2-y,1/2+z,x'
'-z,1/2+x,1/2+y'
'1/2-z,x,1/2+y'
'1/2-z,1/2+x,y'
'-x,1/2+z,1/2+y'
'1/2-x,z,1/2+y'
'1/2-x,1/2+z,y'
'-y,1/2+x,1/2+z'
'1/2-y,x,1/2+z'
'1/2-y,1/2+x,z'
'-z,1/2+y,1/2+x'
'1/2-z,y,1/2+x'
'1/2-z,1/2+y,x'
'x,1/2-y,1/2+z'
'1/2+x,-y,1/2+z'
'1/2+x,1/2-y,z'
'y,1/2-z,1/2+x'
'1/2+y,-z,1/2+x'
'1/2+y,1/2-z,x'
'z,1/2-x,1/2+y'
'1/2+z,-x,1/2+y'
'1/2+z,1/2-x,y'
'x,1/2-z,1/2+y'
'1/2+x,-z,1/2+y'
'1/2+x,1/2-z,y'
'y,1/2-x,1/2+z'
'1/2+y,-x,1/2+z'
'1/2+y,1/2-x,z'
'z,1/2-y,1/2+x'
'1/2+z,-y,1/2+x'
'1/2+z,1/2-y,x'
'x,1/2+y,1/2-z'
'1/2+x,y,1/2-z'
'1/2+x,1/2+y,-z'
'y,1/2+z,1/2-x'
'1/2+y,z,1/2-x'
'1/2+y,1/2+z,-x'
'z,1/2+x,1/2-y'
'1/2+z,x,1/2-y'
'1/2+z,1/2+x,-y'
'x,1/2+z,1/2-y'
'1/2+x,z,1/2-y'
'1/2+x,1/2+z,-y'
'y,1/2+x,1/2-z'
'1/2+y,x,1/2-z'
'1/2+y,1/2+x,-z'
'z,1/2+y,1/2-x'
'1/2+z,y,1/2-x'
'1/2+z,1/2+y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl1- -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
_refine_ls_R_factor_all 0.022
_cod_database_code 1000041
_journal_paper_doi 10.1107/S0365110X65002244